Understanding ¹²⁵Te NMR chemical shifts in disymmetric organo-telluride compounds from natural chemical shift analysis

Abstract

Magnetic coupling of the lone pair: theoretical investigations reveal the origin of 125Te chemical shift in disymmetric organotellurides

Electronegativity and location of anionic ligands drive yttrium NMR for molecular, surface and solid-state structures

“…Furthermore, each chemical shi component can be further assigned to contribution of individual localized orbitals via natural localized molecular orbital (NLMO) analysis. This method has been applied to various nuclei ( 13 C, 15 N, 17 O, 27 Al, 77 Se, 125 Te, 195 Pt etc.) to provide understanding of NMR parameters on a molecular level.…”

“…to provide understanding of NMR parameters on a molecular level. [18][19][20][21][22][23][24][25][26][27] Herein we show by DFT calculations using a series of distinct molecular Y(III) complexes, the underlying factors for their chemical shi signature in dependence on the ligands and coordination number.…”

Quantum chemical calculations of77Se and125Te nuclear magnetic resonance spectral parameters and their structural applications

“…Thus, all the considered tellurium compounds were synthesized and characterized by the 125 Te NMR spectroscopy, in a series of papers [408][409][410] including the one under consideration. [405] The linear regression fit, obtained in Pietrasiak et al [405] for 14 points, confirmed that 125 Te NMR chemical shifts can be reproduced by ZORA DFT calculations with a reasonable accuracy. Meticulous NCS analysis, performed in Pietrasiak et al, [405] revealed that, in general, the 125 Te chemical shielding constants of molecules of general structure A are mostly determined by the magnetically induced coupling of a p-character tellurium lone pair and Te-ligand antibonding orbitals.…”

“…Both optimized structures were used to calculate the The ZORA NMR calculations have been performed by Pietrasiak et al [405] within the GIAO-PBE0 framework using Slater-type basis sets of quadruple-and triple-ζ quality for tellurium and the other atoms, respectively.…”

“…C H A R T 1 0 A general structure of a disymmetric telluride (A) considered in Pietrasiak et al [405] and an example of a isolobal iodine(III) reagent for trifluoromethylation (B). R F = CF 3 , CF 2 H, C 6 F 5 ; Y = O or NR C H A R T 1 1 Peri-substituted P, Te systems, obtained in Nordheider et al [411] contraction for the large component basis set.…”